5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide

C19H16ClN5O7 — CID 21157622

IUPAC5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
SMILESCOC(=O)C(C(=O)C(=O)Nc1ccc(N)cc1[NH+]([O-])O)c1nc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C19H16ClN5O7/c1-32-19(29)14(15-17(27)24-12-6-8(20)2-4-10(12)22-15)16(26)18(28)23-11-5-3-9(21)7-13(11)25(30)31/h2-7,14,25,30H,21H2,1H3,(H,23,28)(H,24,27)
InChIKeyNUOSGCBJGAMPTL-UHFFFAOYSA-N
MW461.82 g/mol
LogP0.03
Rot. Bonds6

About 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide

5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 21157622) has the molecular formula C19H16ClN5O7 and a molecular weight of 461.82 g/mol. Its IUPAC name is 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
PubChem CID21157622
Molecular FormulaC19H16ClN5O7
Molecular Weight461.82 g/mol
Exact Mass461.07
IUPAC Name5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
SMILESCOC(=O)C(C(=O)C(=O)Nc1ccc(N)cc1[NH+]([O-])O)c1nc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C19H16ClN5O7/c1-32-19(29)14(15-17(27)24-12-6-8(20)2-4-10(12)22-15)16(26)18(28)23-11-5-3-9(21)7-13(11)25(30)31/h2-7,14,25,30H,21H2,1H3,(H,23,28)(H,24,27)
InChIKeyNUOSGCBJGAMPTL-UHFFFAOYSA-N
XLogP0.03
TPSA191.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide
CID 21142089
2-[(3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-1-methoxy-1,4-dioxobutan-2-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
CID 20844004
methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 124632086
methyl (2S)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 124632085
methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525477
methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525513
methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 98557384
methyl (2R,3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 92525455
7-chloro-3-propan-2-yl-1H-quinoxalin-2-one
CID 10944074
2-[(2Z)-1-(2-carbamoylanilino)-2-hydrazinylidene-5-methoxy-1,4,5-trioxopentan-3-yl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
CID 20844008
2-[[3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-oxopropanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
CID 21142426
2-acetamido-5-chloro-N-hydroxybenzeneamine oxide
CID 163181848

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide (CID 21157622) is 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide is COC(=O)C(C(=O)C(=O)Nc1ccc(N)cc1[NH+]([O-])O)c1nc2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide?
The InChIKey is NUOSGCBJGAMPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O7/c1-32-19(29)14(15-17(27)24-12-6-8(20)2-4-10(12)22-15)16(26)18(28)23-11-5-3-9(21)7-13(11)25(30)31/h2-7,14,25,30H,21H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide?
5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 461.82 g/mol, XLogP of 0.03, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21157622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).